BGC-20-1531

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Synonyms
Status
Molecule Category Free-form
UNII 9QV7JG4XYZ

Structure

InChI Key TVDHMDXPKGMXRT-UHFFFAOYSA-M
Smiles COc1ccc(-c2ccc(OCc3cc(C(=O)[N-]S(=O)(=O)c4ccccc4C)oc3C)cc2)nc1.[Na+]
InChI
InChI=1S/C26H24N2O6S.Na/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23;/h4-15H,16H2,1-3H3,(H,28,29);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23N2NaO6S
Molecular Weight 514.54
AlogP 4.66
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 107.73
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- - - 3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 3 -

Cross References

Resources Reference
ChEMBL CHEMBL3260771
FDA SRS 9QV7JG4XYZ
SureChEMBL SCHEMBL2355810
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